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PUBCHEM-ZINC02606408

 MMsINC code: MMs02905880
Type: Neutral
Formula: C10H13N3S
SMILES:   S=C(NN\C(=C\C)\c1ccccc1)N
InChI:   InChI=1/C10H13N3S/c1-2-9(12-13-10(11)14)8-6-4-3-5-7-8/h2-7,12H,1H3,(H3,11,13,14)/b9-2+

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Potential Energy
Epot(MMFF94)=53.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -2.60774  SlogP: 1.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719019  Sterimol/B1: 2.49897  Sterimol/B2: 2.50763  Sterimol/B3: 3.43202
  Sterimol/B4: 6.92717  Sterimol/L: 13.6348 
 
 Surface and Volume Properties
  Accessible surface: 428.508  Positive charged surface: 219.537  Negative charged surface: 208.971  Volume: 205.875
  Hydrophobic surface: 254.11  Hydrophilic surface: 174.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.